GENERAL INFO

Title: 000095529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.237080710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8910 -2.0817 1.7454 4.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7935 -84.8984 -75.7548 0.3203 -3.6067 1.9430

JOB |

Energies

Energy Value Units
SCF Done: -841.237094908 Eh
Zero-point correction 0.220891 Eh
Thermal correction to Energy 0.233651 Eh
Thermal correction to Enthalpy 0.234596 Eh
Thermal correction to Gibbs Free Energy 0.181625 Eh
Sum of electronic and zero-point Energies -841.016204 Eh
Sum of electronic and thermal Energies -841.003444 Eh
Sum of electronic and thermal Enthalpies -841.002499 Eh
Sum of electronic and thermal Free Energies -841.055470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8025 -2.0906 1.9209 4.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2460 -85.1412 -76.0837 -0.3369 -3.2707 3.1880

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